Article
Chemistry, Multidisciplinary
Jose F. Marco, Juan Z. Davalos-Prado, Drahomir Hnyk, Josef Holub, Ofelia B. Ona, Diego R. Alcoba, Maxime Ferrer, Jose Elguero, Luis Lain, Alicia Torre, Josep M. Oliva-Enrich
Summary: High-level quantum-chemical computations were performed in combination with Mo??ssbauer and X-ray photoelectron spectroscopies to investigate the geometric and electronic structure of the paramagnetic salt [Fe(1,2-C2B9H11)2]Cs = FeSanCs. Comparisons between experimental 57Fe isomer shifts and quadrupole splitting parameters and theoretical predictions showed good agreement. The presence of two sets of Cs(3d) doublets in the XPS spectrum indicated the existence of two different chemical environments for Cs due to the easy movement of the Cs(+) cation around the sandwich complex.
Article
Chemistry, Physical
Laila H. Abdel-Rahman, Shaaban K. Mohamed, Youness El Bakri, Sajjad Ahmad, Chin-Hung Lai, Amer A. Amer, Joel T. Mague, Ehab M. Abdalla
Summary: A new thiazolidine derivative was successfully synthesized and characterized, showing a layered crystal structure with high affinity intermolecular complex formation through hydrogen bonding interactions.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Yen-Yu Chen, Yu-Ying Lai
Summary: This study demonstrates that electron transfer between isoindigo and triethylamine can be activated thermally and utilized in synthesis. The serendipitous product C possesses decent photo-induced electron-transfer capabilities, and its methane and carbon monoxide production can be increased with higher illuminance. This study highlights the potential of organic donor-acceptor conjugated molecules as photocatalysts for CO2 reduction.
Article
Chemistry, Inorganic & Nuclear
Olga N. Kazheva, Denis M. Chudak, Gennady Shilov, Irina D. Kosenko, Georgy G. Abashev, Elena Shklyaeva, Andrey Kravchenko, Vladimir A. Starodub, Lev Buravov, Oleg A. Dyachenko, Vladimir Bregadze, Igor B. Sivaev
Summary: Novel molecular conductors based on unconventional tetrathiafulvalene pi-donors and metallacarborane anion were synthesized and their crystal structures were determined. Electric conductivity study showed that these compounds are semiconductors at room temperature.
JOURNAL OF ORGANOMETALLIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Deepak Parmar, Kavitha Kumari, Anuradha Sharma, Mustapha Sahal, Manju Rani, Naveen Kumar
Summary: This report investigates the molecular interactions between 1-propanol (1P) and various amines through the analysis of their thermophysical properties. The study reveals strong intermolecular interactions between 1P and amines in the binary mixture, as observed through density and speed of sound measurements. The calculated excess properties support these findings and suggest the presence of residual volume and compressibility effects.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Sonam Rai, Faraz Ghous, Soni Shukla, Pulkit Sharma, Prince Trivedi, Abha Bishnoi
Summary: This work presents an efficient synthesis of a novel compound, 4-phenyl-2-thioxo-3,4-dihydro-1H-pyrido[1,2-a]pyrimido[4,5-d]pyrimidin-5(2H)-one, which was characterized by various spectral techniques. Quantum chemical calculations and computational analysis were performed to investigate the molecule's characteristics and reactivity sites. Docking studies and molecular dynamics simulations were conducted to assess the binding sites and stability of protein-ligand complexes.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Inorganic & Nuclear
Ibtesham Tarannum, Shruti Moorthy, Saurabh Kumar Singh
Summary: In this article, the electronic structure and 4f-ligand covalency of six mononuclear dysprosium organometallic sandwich complexes were thoroughly studied. The ligand field effects in fine-tuning the magnetic anisotropy of these complexes were investigated using different computational methods. The importance of ligand field effects in determining the magnetic properties of these complexes was highlighted.
DALTON TRANSACTIONS
(2023)
Article
Engineering, Electrical & Electronic
Mariam Afzal, Naila Naeem, Saleem Iqbal, M. S. Al-Buriahi, Nada Alfryyan, Z. A. Alrowaili, Javed Iqbal
Summary: Tailored end-capped donor chromophores based on a dithieno[2,3-d:2',3'-d']-benzo[1,2-b:4,5-b'] dithiophene core are designed to enhance the PCE of organic solar cells. The photophysical and optoelectronic properties of these molecules are investigated through Quantum chemical simulation.
OPTICAL AND QUANTUM ELECTRONICS
(2023)
Article
Crystallography
Malahat Musrat Kurbanova, Md Serajul Haque Faizi, Emine Berrin Cinar, Asif Jamal, Mustafa Cemberci, Arzu Sadigova, Rizvan Askerov, Necmi Dege, Tahera Nabi
Summary: The title compound, C30H34F2N6O2.2.5H(2)O, was synthesized by condensation of 2-[2-(4-fluorophenyl)hydrazono]-5,5-dimethylcyclohexan-1,3-dione with ethylenediamine in ethanol and crystallized as a 1:2.5 hydrate in space group C2/c. The two independent molecules, with distinct conformations and packing environments, play a crucial role in stabilizing the crystal structure. Analysis of the Hirshfeld surface demonstrates that H...H contacts contribute significantly (48-50%) to the crystal packing. Density functional theory (DFT) calculations reveal a LUMO-HOMO energy gap of 0.827 eV for the molecule.
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Jordi Poater, Clara Vinas, David Olid, Miquel Sola, Francesc Teixidor
Summary: Benzene and pyrene can be synthetically linked to [o-COSAN](-) while maintaining their aromaticity, while naphthalene and anthracene are extruded in the same reaction. The number of Clar's pi-sextets determines whether extrusion is favorable or not. Thus, Clar provides the answer to the extrusion of attached polycyclic aromatic hydrocarbons to [o-COSAN](-).
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Inorganic & Nuclear
Zhen Li, Duane Choquesillo-Lazarte, Julio Fraile, Clara Vinas, Francesc Teixidor, Jose G. Planas
Summary: This study identified a new unsymmetric carborane-based dicarboxylic linker that produced a coordination polymer with higher hydrolytic stability. The polymer obtained from this new linker showed higher catalytic efficiency in model reactions and could be reused multiple times without significant degradation in catalytic activity as compared to a polymer from a more symmetrical carborane-based linker.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Ana B. Buades, Laura C. J. Pereira, Bruno J. C. Vieira, Ana C. Cerdeira, Joao C. Waerenborgh, Teresa Pinheiro, Antonio P. A. Matos, Catarina G. Pinto, Joana F. Guerreiro, Filipa Mendes, Srecko Valic, Francesc Teixidor, Clara Vinas, Fernanda Marques
Summary: This study reports on the treatment of cancer using a dual-action anti-tumour agent, which combines radiation and drug effects to improve therapeutic benefits. The uptake of the agent in glioblastoma cells was evaluated using various techniques, and it was found that a significant portion of the agent was localized within the nucleus, which is a desirable target for treatment. Irradiation studies using cellular models showed that the growth inhibition effect was more pronounced when the agent was used in combination with the Mossbauer effect at low total doses.
INORGANIC CHEMISTRY FRONTIERS
(2022)
Article
Chemistry, Physical
Zhen Li, Rosario Nunez, Mark E. Light, Eliseo Ruiz, Francesc Teixidor, Clara Vinas, Daniel Ruiz-Molina, Claudio Roscini, Jose Giner Planas
Summary: In this study, we design and synthesize a series of water-stable and temperature-stable mCB-EuyTb1-y MOFs and report the tunable emission, energy transfer, and time-dependent emission of these materials. The quantum yield is significantly increased and the lifetime luminescence is enhanced and tunable, achieved by a highly effective energy transfer process. The time-dependent emission and high quantum yield provide a simple method for designing high-security anticounterfeiting materials.
CHEMISTRY OF MATERIALS
(2022)
Article
Multidisciplinary Sciences
Jordi Poater, Clara Vinas, Miquel Sola, Francesc Teixidor
Summary: This study investigates the possibility of 3D/2D aromatic fusions and their relationship to electronic delocalization. While 2D/2D and 3D/3D aromatic fusions have been synthesized, the ineffective overlap between the pi-MOs of planar species and the n + 1 molecular orbitals in the aromatic cage makes 3D/2D aromatic combination impossible.
NATURE COMMUNICATIONS
(2022)
Article
Oncology
Annette G. Beck-Sickinger, Daniel P. Becker, Oksana Chepurna, Bhaskar Das, Sebastian Flieger, Evamarie Hey-Hawkins, Narayan Hosmane, Satish S. Jalisatgi, Hiroyuki Nakamura, Rameshwar Patil, Maria da Graca H. Vicente, Clara Vinas
Summary: This article summarizes current research on the development of boron delivery drugs for boron neutron capture therapy, which were presented and discussed at the National Cancer Institute (NCI) Workshop on Neutron Capture Therapy held on April 20-22, 2022. The most commonly used boron sources are icosahedral boron clusters attached to various molecules such as peptides, proteins, porphyrin derivatives, dendrimers, polymers, and nanoparticles, as well as encapsulated into liposomes. These boron clusters and/or carriers can be labeled with contrast agents, allowing for imaging techniques like PET, SPECT, and fluorescence to quantify tumor-localized boron and serve as theranostic agents.
CANCER BIOTHERAPY AND RADIOPHARMACEUTICALS
(2023)
Review
Biochemistry & Molecular Biology
Anca-Iulia Stoica, Clara Vinas, Francesc Teixidor
Summary: This work highlights the applications of the theta metallabis(dicarbollide) cluster in preparing sensors for monitoring amine-containing drugs or other nitrogen-containing molecules. The developed electrodes show Nernstian responses for target analytes, such as antibiotics, amino acids, neurotransmitters, and analgesics.
Article
Materials Science, Biomaterials
Miquel Nuez-Martinez, Maria Queralt-Martin, Amanda Munoz-Juan, Vicente M. Aguilella, Anna Laromaine, Francesc Teixidor, Clara Vinas, Catarina G. Pinto, Teresa Pinheiro, Joana F. Guerreiro, Filipa Mendes, Catarina Roma-Rodrigues, Pedro Baptista, Alexandra R. Fernandes, Srecko Valic, Fernanda Marques
Summary: This study explores the potential use of ferrabis(dicarbollides) as radiosensitizers for GBM radiotherapy. The results show that this radiation therapy can reduce the viability and survival of tumor cells, and proton boron fusion radiation therapy combined with boron-rich compounds is a promising treatment modality.
JOURNAL OF MATERIALS CHEMISTRY B
(2022)
Article
Chemistry, Inorganic & Nuclear
Enric Clerich, Syrine Affes, Enriqueta Antico, Xavier Fontrodona, Francesc Teixidor, Isabel Romero
Summary: A new bidentate pyridylpyrazole ligand functionalized with the pyrene group was synthesized, and its homogeneous photoredox catalyst with the tridentate terpyridine was investigated. The molecular complexes were heterogenized on reduced graphene oxide through noncovalent interactions and used in the photooxidation reactions of alcohols and trans-beta-methylstyrene. The results showed improved yields and good recyclability due to the presence of the pyrene group and its anchoring to the graphene support.
INORGANIC CHEMISTRY FRONTIERS
(2022)
Article
Chemistry, Physical
Jewel Ann Maria Xavier, Isabel Fuentes, Miquel Nuez-Martinez, Zsolt Kelemen, Andreu Andrio, Clara Vinas, Vicente Compan, Francesc Teixidor
Summary: By intimately blending PEDOT and metallacarboranes, a dual redox reversible material is formed, which lowers the over-potential for the oxygen evolution reaction and shows promise for practical applications.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Chemistry, Inorganic & Nuclear
Ines Bennour, M. Nuria Ramos, Miquel Nuez-Martinez, Jewel Ann Maria Xavier, Ana B. Buades, Reijo Sillanpaa, Francesc Teixidor, Duane Choquesillo-Lazarte, Isabel Romero, Margarita Martinez-Medina, Clara Vinas
Summary: In this study, the synthesis and characterization of two small molecules were reported. One of the compounds showed antimicrobial activity against Candida species and Gram-positive/negative bacteria with low toxicity, making it a potential candidate for antimicrobial therapy. Moreover, the influence of compound structure and environmental factors on antimicrobial properties was investigated.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Multidisciplinary
Sohini Sinha, Zsolt Kelemen, Evelyn Humpfner, Imma Ratera, Jean-Pierre Malval, Jose Piers Jurado, Clara Vinas, Francesc Teixidor, Rosario Nunez
Summary: This study presents a series of pi-conjugated fluorophores appended with o-carborane and investigates their light-emitting properties in the solid state. The AIEE effect observed in one fluorenyl derivative enables the successful preparation of o-carborane-containing organic nanoparticles (NPs) with homogeneous dispersion in aqueous media, while maintaining their luminescence properties. Notably, the thin films of the NPs also exhibit high fluorescence efficiency, indicating potential for optical and optoelectronic applications.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Jewel Ann Maria Xavier, Clara Vinas, Encarnacion Lorenzo, Tania Garcia-Mendiola, Francesc Teixidor
Summary: The use of metallacarboranes [3,3'-M(1,2-C2B9H11)(2)](-) (M = Co, Fe) as general internal reference systems in electrochemical processes has been studied. Their suitability has been proven by investigating their electrochemical properties in both aqueous and organic electrolytes without the need for derivatization.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Vaibhav Bedi, Dipendu Mandal, Zahid Hussain, Shi-Ming Chen, Yile Wu, Zheng-Wang Qu, Stefan Grimme, Douglas W. Stephan
Summary: The reaction of (tBuO(2)CN)(2) with 9-BBN leads to the formation of a bicyclic heterocyclic compound, while its reactions with BF3 or [Et3Si][B(C6F5)(4)] result in the isolation of different compounds. Computational studies reveal that the steric and electronic properties of the Lewis acid are important in the formation of one of the compounds.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Chisa Itoh, Haruka Yoshino, Taku Kitayama, Wataru Kosaka, Hitoshi Miyasaka
Summary: A new synthetic route for constructing functional paddlewheel diruthenium(II,II) complexes was developed, utilizing Schiff base condensation reactions. The attached Schiff base groups significantly affected the electronic states of the resulting complexes, as revealed by cyclic voltammetry and DFT calculations.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Danrui Ni, Haozhe Wang, Xianghan Xu, Weiwei Xie, Robert J. Cava
Summary: A layered rhombohedral polymorph of indium(iii) triiodide is synthesized at high pressure and temperature. It has an orange color, which is different from ambient pressure InI3, which has a monoclinic molecular structure and a light-yellow color.
DALTON TRANSACTIONS
(2024)
Review
Chemistry, Inorganic & Nuclear
Juan Carlos Perez-Sanchez, Raquel P. Herrera, M. Concepcion Gimeno
Summary: Gold(II) complexes have been less utilized in catalysis compared to their gold(I) and gold(III) counterparts. However, gold(II) complexes offer potential in homo-coupling and cross-coupling reactions, as they are more easily accessible through simplified oxidation and reduction processes. Gold(II) exhibits characteristics of both soft acid gold(I) and hard acid gold(III). This review explores the unique reactivity and potential applications of gold(II) species, highlighting their significance in catalytic transformations.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Nighat Yousuf, Yanping Ma, Qaiser Mahmood, Wenjuan Zhang, Yizhou Wang, Hassan Saeed, Wen-Hua Sun
Summary: In this study, a series of structurally rigid cyclooctyl-fused iminopyridine iron complexes were synthesized and used with methylaluminoxane for isoprene polymerization. The extent of steric hindrance of the ligand framework was found to significantly affect catalytic performance, with less hindrance leading to better activity and stability.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Chenghao Song, Huiwei Du, Menglei Xu, Jie Yang, Xinyu Zhang, Jungan Wang, Yuanfang Zhang, Chengjun Gu, Rui Li, Tao Hong, Jingji Zhang, Jiangying Wang, Yongchun Ye
Summary: This study improves the performance of perovskite solar cells by using a dual-hole transport layer strategy. This strategy enhances the charge transfer efficiency of the transport layer, reduces charge recombination, and improves the quality of the perovskite film layer. Ultimately, the stability of the device is enhanced.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Mahender Singh, Aakash Yadav, Ranjit Singh, Chullikkattil P. Pradeep
Summary: A new aryl selenonium polyoxometalate hybrid was developed and compared with an aryl sulfonium polyoxometalate hybrid in terms of their photocatalytic properties. It was found that the aryl selenonium hybrid exhibited better catalytic performance, which could be attributed to the larger atomic radii of selenium stabilizing the photogenerated electron-hole pair more efficiently. Additionally, the generation of elemental selenium through cleavage of C-Se bonds during catalysis was observed.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Yuhan Xie, Boyu Dong, Xuemin Wang, Siyuan Wang, Jinxi Chen, Yongbing Lou
Summary: This study successfully fabricated visible-light-responsive three-dimensional core-shell CoSe2/ZnIn2S4 heterostructures and achieved attractive activity in photocatalytic hydrogen evolution. The presence of CoSe2 improved light absorption and accelerated charge transfer kinetics. The strong interaction between CoSe2 and ZnIn2S4 reduced charge recombination, further enhancing photocatalytic activity for hydrogen evolution.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Andre L. de O. Batista, Joao Marcos T. Palheta, Mauricio J. Piotrowski, Celso R. C. Rego, Diego Guedes-Sobrinho, Alexandre C. Dias
Summary: This study presents a simulation protocol that provides a solid foundation for exploring two-dimensional materials. Using the TiBr2 2H monolayer as an example, the study reveals its promising properties for optoelectronic and valleytronic applications, including its stability, spin-orbit coupling effects, and optical helicity selection rule.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Jiang Jiang, Zi-Wei Li, Zhi-Zhuan Zhang, Bin Tan, Zhao-Feng Wu, Xiao-Ying Huang
Summary: In this work, two metal organic frameworks (MOFs) containing {Cu2I2} clusters, Eu-CuI-INA and Sr-K-CuI-INA, were synthesized and characterized. Both materials have a three-dimensional structure with {Cu2I2} clusters coordinated by INA(-) ligands and Eu3+ or Sr2+ ions. The Sr-K-CuI-INA material exhibited sensitive fluorescence sensing behaviors towards cysteine and nitro-bearing molecules, showing potential applications in bio and explosive molecule sensing. This work provides a good reference for designing fluorescent MOF probes containing CuI molecules.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Zhiya Lin, Jiasheng Wu, Qianwen Ye, Yulong Chen, Hai Jia, Xiaohui Huang, Shaoming Ying
Summary: Na-ion batteries (NIBs) have attracted great interest as a potential technology for grid-scale energy storage due to the wide distribution, low cost, and environmental friendliness of sodium resources. However, their implementation is hindered by low rate capability and cycling stability caused by the large ionic size of Na+. In this study, a three-dimensional nanoarchitectured coral-like CoSe2@N-doped carbon (CL-CoSe2@NC) was synthesized, and it exhibited improved sodium storage properties with better electrode kinetics and a stable SEI film.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Ya-Qiong Zhang, Yu Zhang, Guoping Zeng, Rong-Zhen Liao, Man Li
Summary: The mechanism and selectivity of CO2 reduction under visible light were investigated using density functional calculations. The results showed that a tetradentate PNNP-type Iridium(III) complex exhibited high activity and selectivity in the reaction.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Sanyukta Ghosh, Shubhanth Jain, Soumya Ranjan Mishra, Gerda Rogl, Peter Rogl, Ernst Bauer, B. S. Murty, A. Govindaraj, Ramesh Chandra Mallik
Summary: In this study, reduced graphene oxide (rGO) was uniformly dispersed in the In0.5Co4Sb12 bulk material by ultrasonication, which effectively reduced the lattice thermal conductivity and improved the thermoelectric efficiency.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Mika Takeuchi, Yutaka Amao
Summary: This study developed an effective visible-light driven system for fumaric acid production using renewable resources such as biomass derivatives, providing an alternative to the current petroleum-based synthesis methods.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Juan Jian, Meiting Wang, Zhuo Wang, Jingwen Meng, Yuqin Yang, Limin Chang
Summary: Developing low-cost and self-supported bifunctional catalysts is crucial for highly efficient water splitting devices. In this study, nano-NiFe2O4 was directly grown onto iron foil surface and Sn4+ was introduced into the NiFe2O4. The resulting Sn-NiFe2O4/IF showed low overpotentials and high current densities during oxygen evolution reaction (OER) and hydrogen evolution reaction (HER), making it a promising catalyst for large-scale hydrogen production.
DALTON TRANSACTIONS
(2024)